N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide

C13H15FN4OS — CID 71669085

IUPACN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
SMILESCCn1c(C(C)NC(=O)c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C13H15FN4OS/c1-3-18-11(16-17-13(18)20)8(2)15-12(19)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyXSYMKNACXNOJMU-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.59
Rot. Bonds4

About N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide

N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide (PubChem CID 71669085) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
PubChem CID71669085
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC NameN-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
SMILESCCn1c(C(C)NC(=O)c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C13H15FN4OS/c1-3-18-11(16-17-13(18)20)8(2)15-12(19)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyXSYMKNACXNOJMU-UHFFFAOYSA-N
XLogP2.59
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide?
The IUPAC name of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide (CID 71669085) is N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide is CCn1c(C(C)NC(=O)c2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide?
The InChIKey is XSYMKNACXNOJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-3-18-11(16-17-13(18)20)8(2)15-12(19)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20).
What are the key properties of N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide?
N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide has a molecular weight of 294.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 71669085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).